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959

959
Name:	benzyl (2-oxopropyl)carbamate
Formula:	C11 H13 N O3
SMILES:	O=C(C)CNC(=O)OCc1ccccc1
InChi:	InChI=1S/C11H13NO3/c1-9(13)7-12-11(14)15-8-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,12,14)
Definition date:	2008-05-19
Last modified:	2024-09-27
Identifier:	benzyl (2-oxopropyl)carbamate

Q9D

Q9D
Name:	benzyl [(2S)-1-(3-nitrophenyl)-3-oxobutan-2-yl]carbamate
Formula:	C18 H18 N2 O5
SMILES:	c1c(cc(cc1)CC(C(C)=O)NC(=O)OCc2ccccc2)[N+](=O)[O-]
InChi:	InChI=1S/C18H18N2O5/c1-13(21)17(11-15-8-5-9-16(10-15)20(23)24)19-18(22)25-12-14-6-3-2-4-7-14/h2-10,17H,11-12H2,1H3,(H,19,22)/t17-/m0/s1
Definition date:	2019-10-07
Last modified:	2024-09-27
Release date:	2020-09-09
Identifier:	benzyl [(2S)-1-(3-nitrophenyl)-3-oxobutan-2-yl]carbamate

QAC

QAC
Name:	N-[4-(hydroxymethyl)benzoyl]-beta-alanine
Formula:	C11 H13 N O4
SMILES:	O=C(O)CCNC(=O)c1ccc(cc1)CO
InChi:	InChI=1S/C11H13NO4/c13-7-8-1-3-9(4-2-8)11(16)12-6-5-10(14)15/h1-4,13H,5-7H2,(H,12,16)(H,14,15)
Definition date:	2014-10-01
Last modified:	2024-09-27
Release date:	2014-12-03
Identifier:	N-[4-(hydroxymethyl)benzoyl]-beta-alanine

QAO

QAO
Name:	2-chloro-N-[(1R)-2-{[2-(3-fluorophenyl)ethyl]amino}-2-oxo-1-(pyridin-3-yl)ethyl]-N-[4-(pentafluoro-lambda~6~-sulfanyl)phenyl]acetamide
Formula:	C23 H19 Cl2 F6 N3 O2 S
SMILES:	FS(F)(F)(F)(F)c1ccc(cc1)N(C(=O)C(Cl)Cl)C(c1cccnc1)C(=O)NCCc1cccc(F)c1
InChi:	InChI=1S/C23H19Cl2F6N3O2S/c24-21(25)23(36)34(18-6-8-19(9-7-18)37(27,28,29,30)31)20(16-4-2-11-32-14-16)22(35)33-12-10-15-3-1-5-17(26)13-15/h1-9,11,13-14,20-21H,10,12H2,(H,33,35)/t20-/m1/s1
Definition date:	2022-06-03
Last modified:	2024-09-27
Release date:	2023-06-07
Identifier:	2,2-dichloro-N-[(1R)-2-{[2-(3-fluorophenyl)ethyl]amino}-2-oxo-1-(pyridin-3-yl)ethyl]-N-[4-(pentafluoro-lambda~6~-sulfanyl)phenyl]acetamide

QBV

QBV
Name:	(2E)-3-(3-bromo-4-hydroxyphenyl)prop-2-enoic acid
Formula:	C9 H7 Br O3
SMILES:	C([C@H]=Cc1ccc(c(c1)Br)O)(O)=O
InChi:	InChI=1S/C9H7BrO3/c10-7-5-6(1-3-8(7)11)2-4-9(12)13/h1-5,11H,(H,12,13)/b4-2+
Definition date:	2019-10-11
Last modified:	2024-09-27
Release date:	2020-07-15
Identifier:	(2E)-3-(3-bromo-4-hydroxyphenyl)prop-2-enoic acid

QBZ

QBZ
Name:	(2~{S},3~{S})-3-[bis(oxidanylidene)-$l^{5}-sulfanyl]-3-methyl-2-[(~{E})-3-oxidanylidenepropylideneamino]-4-(1,2,3-triaz ol-1-yl)butanoic acid
Formula:	C10 H13 N4 O6 S
SMILES:	C[C](Cn1ccnn1)([CH](N=CCC(O)=O)C(O)=O)[S-](=O)=O
InChi:	InChI=1S/C10H13N4O6S/c1-10(21(19)20,6-14-5-4-12-13-14)8(9(17)18)11-3-2-7(15)16/h3-5,8H,2,6H2,1H3,(H,15,16)(H,17,18)/q-1/b11-3+/t8-,10-/m0/s1
Synonyms:	Tazobactam imine intermediate
Definition date:	2020-06-04
Last modified:	2024-09-27
Release date:	2021-06-09
Identifier:	(2~{S},3~{S})-3-methyl-2-[(~{E})-(3-oxidanyl-3-oxidanylidene-propylidene)amino]-3-sulfinato-4-(1,2,3-triazol-1-yl)butanoic acid

QC4

QC4
Name:	{(4Z)-2-[(1R,2R)-1-amino-2-hydroxypropyl]-5-oxo-4-[(2,3,5-trifluoro-4-hydroxyphenyl)methylidene]-4,5-dihydro-1H-imidazol-1-yl}acetic acid
Formula:	C15 H14 F3 N3 O5
SMILES:	NC(C(O)C)C1=N/C(C(N1CC(O)=O)=O)=Cc2cc(F)c(c(c2F)F)O
InChi:	InChI=1S/C15H14F3N3O5/c1-5(22)12(19)14-20-8(15(26)21(14)4-9(23)24)3-6-2-7(16)13(25)11(18)10(6)17/h2-3,5,12,22,25H,4,19H2,1H3,(H,23,24)/b8-3-/t5-,12+/m1/s1
Synonyms:	PEPTIDE DERIVED CHROMOPHORE
Definition date:	2019-10-11
Last modified:	2024-09-27
Release date:	2020-10-14
Identifier:	{(4Z)-2-[(1R,2R)-1-amino-2-hydroxypropyl]-5-oxo-4-[(2,3,5-trifluoro-4-hydroxyphenyl)methylidene]-4,5-dihydro-1H-imidazol-1-yl}acetic acid

QC7

QC7
Name:	(5R,6R)-6-[(1S,2R,4aS,4bS,7R,8aS,10R,10aS)-7,10-dihydroxy-1,2,4b-trimethyltetradecahydrophenanthren-2-yl]-5-methylheptan-2-one
Formula:	C25 H44 O3
SMILES:	CC(C(C)CCC(C)=O)C3(C(C)C2C(CC1CC(CCC1(C)C2CC3)O)O)C
InChi:	InChI=1S/C25H44O3/c1-15(7-8-16(2)26)17(3)24(5)12-10-21-23(18(24)4)22(28)14-19-13-20(27)9-11-25(19,21)6/h15,17-23,27-28H,7-14H2,1-6H3/t15-,17-,18+,19+,20-,21+,22-,23+,24-,25+/m1/s1
Definition date:	2019-10-11
Last modified:	2024-09-27
Release date:	2020-02-19
Identifier:	(5R,6R)-6-[(1S,2R,4aS,4bS,7R,8aS,10R,10aS)-7,10-dihydroxy-1,2,4b-trimethyltetradecahydrophenanthren-2-yl]-5-methylheptan-2-one

QC9

QC9
Name:	(2~{R},3~{S},4~{S})-2,3,4,6-tetrakis(oxidanyl)hexane-1-sulfonic acid
Formula:	C6 H14 O7 S
SMILES:	OCC[CH](O)[CH](O)[CH](O)C[S](O)(=O)=O
InChi:	InChI=1S/C6H14O7S/c7-2-1-4(8)6(10)5(9)3-14(11,12)13/h4-10H,1-3H2,(H,11,12,13)/t4-,5-,6-/m0/s1
Definition date:	2022-10-25
Last modified:	2024-09-27
Release date:	2023-01-18
Identifier:	(2~{R},3~{S},4~{S})-2,3,4,6-tetrakis(oxidanyl)hexane-1-sulfonic acid

QCA

QCA
Name:	{(4Z)-2-[(1R,2R)-1-amino-2-hydroxypropyl]-4-[(4-hydroxy-3-nitrophenyl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid
Formula:	C15 H16 N4 O7
SMILES:	NC(C(O)C)C1=N/C(C(N1CC(O)=O)=O)=Cc2cc(N(=O)=O)c(cc2)O
InChi:	InChI=1S/C15H16N4O7/c1-7(20)13(16)14-17-9(15(24)18(14)6-12(22)23)4-8-2-3-11(21)10(5-8)19(25)26/h2-5,7,13,20-21H,6,16H2,1H3,(H,22,23)/b9-4-/t7-,13+/m1/s1
Synonyms:	PEPTIDE DERIVED CHROMOPHORE
Definition date:	2019-10-11
Last modified:	2024-09-27
Release date:	2020-10-14
Identifier:	{(4Z)-2-[(1R,2R)-1-amino-2-hydroxypropyl]-4-[(4-hydroxy-3-nitrophenyl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid

QCD

QCD
Name:	{(4Z)-2-[(1R,2R)-1-amino-2-hydroxypropyl]-4-[(4-hydroxy-3-methoxyphenyl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol-1-yl }acetic acid
Formula:	C16 H19 N3 O6
SMILES:	NC(C(O)C)C1=N/C(C(N1CC(O)=O)=O)=Cc2cc(OC)c(cc2)O
InChi:	InChI=1S/C16H19N3O6/c1-8(20)14(17)15-18-10(16(24)19(15)7-13(22)23)5-9-3-4-11(21)12(6-9)25-2/h3-6,8,14,20-21H,7,17H2,1-2H3,(H,22,23)/b10-5-/t8-,14+/m1/s1
Synonyms:	PEPTIDE DERIVED CHROMOPHORE
Definition date:	2019-10-11
Last modified:	2024-09-27
Release date:	2020-10-14
Identifier:	{(4Z)-2-[(1R,2R)-1-amino-2-hydroxypropyl]-4-[(4-hydroxy-3-methoxyphenyl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid

QCI

QCI
Name:	L-2-Aminoglutarimide
Formula:	C5 H8 N2 O2
SMILES:	N[CH]1CCC(=O)NC1=O
InChi:	InChI=1S/C5H8N2O2/c6-3-1-2-4(8)7-5(3)9/h3H,1-2,6H2,(H,7,8,9)/t3-/m0/s1
Synonyms:	(3S)-3-azanylpiperidine-2,6-dione
Definition date:	2022-10-25
Last modified:	2024-09-27
Release date:	2023-01-11
Identifier:	(3~{S})-3-azanylpiperidine-2,6-dione

QCL

QCL
Name:	8-azanyl-4-(2-ethylbutoxy)quinoline-2-carbaldehyde
Formula:	C16 H20 N2 O3
SMILES:	CCC(CC)COc1cc(nc2c(N)cccc12)C(O)=O
InChi:	InChI=1S/C16H20N2O3/c1-3-10(4-2)9-21-14-8-13(16(19)20)18-15-11(14)6-5-7-12(15)17/h5-8,10H,3-4,9,17H2,1-2H3,(H,19,20)
Definition date:	2016-06-01
Last modified:	2024-09-27
Release date:	2017-06-21
Identifier:	8-azanyl-4-(2-ethylbutoxy)quinoline-2-carboxylic acid

QCN

QCN
Name:	(2~{S})-2-azanyl-3-(3-~{tert}-butyl-4-oxidanyl-phenyl)propanal
Formula:	C13 H19 N O3
SMILES:	CC(C)(C)c1cc(C[CH](N)C(O)=O)ccc1O
InChi:	InChI=1S/C13H19NO3/c1-13(2,3)9-6-8(4-5-11(9)15)7-10(14)12(16)17/h4-6,10,15H,7,14H2,1-3H3,(H,16,17)/t10-/m0/s1
Definition date:	2020-06-05
Last modified:	2024-09-27
Release date:	2021-06-30
Identifier:	(2~{S})-2-azanyl-3-(3-~{tert}-butyl-4-oxidanyl-phenyl)propanoic acid

QCS

QCS
Name:	S-carbamoyl-L-cysteine
Formula:	C4 H8 N2 O3 S
SMILES:	O=C(SCC(C(=O)O)N)N
InChi:	InChI=1S/C4H8N2O3S/c5-2(3(7)8)1-10-4(6)9/h2H,1,5H2,(H2,6,9)(H,7,8)/t2-/m0/s1
Definition date:	2013-10-21
Last modified:	2024-09-27
Release date:	2013-12-18
Identifier:	S-carbamoyl-L-cysteine

QCV

QCV
Name:	N-(4-nitrophenyl)methanimine
Formula:	C7 H6 N2 O2
SMILES:	C=Nc1ccc(cc1)N(=O)=O
InChi:	InChI=1S/C7H6N2O2/c1-8-6-2-4-7(5-3-6)9(10)11/h2-5H,1H2
Definition date:	2019-10-16
Last modified:	2024-09-27
Release date:	2019-11-20
Identifier:	N-(4-nitrophenyl)methanimine

995

995
Name:	4-METHYL-PENTANOIC ACID {1-[4-GUANIDINO-1-(THIAZOLE-2-CARBONYL)-BUTYLCARBAMOYL]-2-METHYL-PROPYL}-AMIDE
Formula:	C20 H36 N6 O3 S
SMILES:	O=C(c1nccs1)C(NC(=O)C(NC(=O)CCC(C)C)C(C)C)CCCNC(N)N
InChi:	InChI=1S/C20H36N6O3S/c1-12(2)7-8-15(27)26-16(13(3)4)18(29)25-14(6-5-9-24-20(21)22)17(28)19-23-10-11-30-19/h10-14,16,20,24H,5-9,21-22H2,1-4H3,(H,25,29)(H,26,27)/t14-,16-/m0/s1
Definition date:	2005-05-18
Last modified:	2024-09-27
Identifier:	N-[(1S)-1-{[(1S)-4-[(diaminomethyl)amino]-1-(1,3-thiazol-2-ylcarbonyl)butyl]carbamoyl}-2-methylpropyl]-4-methylpentanamide

99K

99K
Name:	3-chloranyl-~{N}-(3-nitropyridin-2-yl)-5-(trifluoromethyl)pyridin-2-amine
Formula:	C11 H6 Cl F3 N4 O2
SMILES:	[O-][N+](=O)c1cccnc1Nc2ncc(cc2Cl)C(F)(F)F
InChi:	InChI=1S/C11H6ClF3N4O2/c12-7-4-6(11(13,14)15)5-17-9(7)18-10-8(19(20)21)2-1-3-16-10/h1-5H,(H,16,17,18)
Definition date:	2017-05-02
Last modified:	2024-09-27
Release date:	2018-04-04
Identifier:	3-chloranyl-~{N}-(3-nitropyridin-2-yl)-5-(trifluoromethyl)pyridin-2-amine

QDD

QDD
Name:	2-(8-azanyl-2-methanoyl-quinolin-4-yl)ethanoic acid
Formula:	C12 H10 N2 O4
SMILES:	Nc1cccc2c(CC(O)=O)cc(nc12)C(O)=O
InChi:	InChI=1S/C12H10N2O4/c13-8-3-1-2-7-6(5-10(15)16)4-9(12(17)18)14-11(7)8/h1-4H,5,13H2,(H,15,16)(H,17,18)
Definition date:	2018-10-24
Last modified:	2024-09-27
Release date:	2019-09-18
Identifier:	8-azanyl-4-(2-hydroxy-2-oxoethyl)quinoline-2-carboxylic acid

99W

99W
Name:	(S)-N-((S)-1-imino-3-((S)-2-oxopyrrolidin-3-yl)propan-2-yl)-4-methyl-2-(2-((2,4,6-trifluorophenyl)amino)acetamido)pentanamide
Formula:	C21 H28 F3 N5 O3
SMILES:	Fc1cc(F)cc(F)c1NCC(=O)NC(CC(C)C)C(=O)NC(CC1CCNC1=O)C=N
InChi:	InChI=1S/C21H28F3N5O3/c1-11(2)5-17(21(32)28-14(9-25)6-12-3-4-26-20(12)31)29-18(30)10-27-19-15(23)7-13(22)8-16(19)24/h7-9,11-12,14,17,25,27H,3-6,10H2,1-2H3,(H,26,31)(H,28,32)(H,29,30)/b25-9-/t12-,14-,17-/m0/s1
Synonyms:	N-(2,4,6-trifluorophenyl)glycyl-N-{(1Z,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide
Definition date:	2021-10-06
Last modified:	2024-09-27
Release date:	2022-10-05
Identifier:	N-(2,4,6-trifluorophenyl)glycyl-N-{(1Z,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide

99Y

99Y
Name:	4-carboxy-D-phenylalanine
Formula:	C10 H11 N O4
SMILES:	C(N)(Cc1ccc(C(=O)O)cc1)C(=O)O
InChi:	InChI=1S/C10H11NO4/c11-8(10(14)15)5-6-1-3-7(4-2-6)9(12)13/h1-4,8H,5,11H2,(H,12,13)(H,14,15)/t8-/m1/s1
Definition date:	2017-04-11
Last modified:	2024-09-27
Release date:	2017-11-15
Identifier:	4-carboxy-D-phenylalanine

QDO

QDO
Name:	2,3-bis(bromomethyl)quinoxaline 1,4-dioxide
Formula:	C10 H8 Br2 N2 O2
SMILES:	[O-][n+]2c1ccccc1[n+]([O-])c(c2CBr)CBr
InChi:	InChI=1S/C10H8Br2N2O2/c11-5-9-10(6-12)14(16)8-4-2-1-3-7(8)13(9)15/h1-4H,5-6H2
Synonyms:	conoidin A
Definition date:	2013-05-31
Last modified:	2024-09-27
Release date:	2013-07-31
Identifier:	2,3-bis(bromomethyl)quinoxaline 1,4-dioxide

9AB

9AB
Name:	8-[4,5,6,7-tetrakis(bromanyl)benzimidazol-1-yl]octanoic acid
Formula:	C15 H16 Br4 N2 O2
SMILES:	OC(=O)CCCCCCCn1cnc2c(Br)c(Br)c(Br)c(Br)c12
InChi:	InChI=1S/C15H16Br4N2O2/c16-10-11(17)13(19)15-14(12(10)18)20-8-21(15)7-5-3-1-2-4-6-9(22)23/h8H,1-7H2,(H,22,23)
Definition date:	2017-05-03
Last modified:	2024-09-27
Release date:	2020-01-29
Identifier:	8-[4,5,6,7-tetrakis(bromanyl)benzimidazol-1-yl]octanoic acid

9AC

9AC
Name:	9-ACRIDINECARBONYL
Formula:	C14 H9 N O2
SMILES:	O=Cc1c3c(nc2c1cccc2)cccc3
InChi:	InChI=1S/C14H9NO2/c16-14(17)13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8H,(H,16,17)
Synonyms:	9-ACRIDINOYL
Definition date:	2000-11-10
Last modified:	2024-09-27
Identifier:	acridine-9-carbaldehyde

9AI

9AI
Name:	N-prop-2-en-1-ylthioformamide
Formula:	C4 H7 N S
SMILES:	S=CNCC=C
InChi:	InChI=1S/C4H7NS/c1-2-3-5-4-6/h2,4H,1,3H2,(H,5,6)
Definition date:	2013-12-17
Last modified:	2024-09-27
Release date:	2014-03-05
Identifier:	N-prop-2-en-1-ylthioformamide

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